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Ce(H2Pt)4

Alexandria ALEX

Alex-ID: agm007339488 · Space group: C2/m (#12)

Basic Information

Formula
Ce(H2Pt)4
Alex-ID
agm007339488
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.38
ų
Cell a
6.1075
Å
Cell b
6.1075
Å
Cell c
6.2512
Å
α angle
53.96
°
β angle
53.96
°
γ angle
71.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(H2Pt)4
Ce
1.00 · 7.7%
H
8.00 · 61.5%
Pt
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1981
eV/atom
Formation energy
-0.1588
eV/atom
Corrected total energy
-58.2682
eV
Raw total energy
-58.2682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
8.4534
Total magnetisation
1.0144
μB

Additional Information

Prototype ID

AB4C8_480_spg12

Decomposition

Ce(HPt)3 Ce(H3Pt)4 H3Pt

Computed at

2024-03-05 20:58:20.238923

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007339488).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007339488
data_agm007339488
_cell_length_a     6.10755
_cell_length_b     6.10755
_cell_length_c     6.25124
_cell_angle_alpha  53.96212
_cell_angle_beta   53.96212
_cell_angle_gamma  71.16532
_cell_volume       152.37781
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  H1 H 0.38028 0.38028 0.39355 1.00000
  H2 H 0.61972 0.61972 0.60645 1.00000
  H3 H 0.85812 0.49385 0.84678 1.00000
  H4 H 0.50615 0.14188 0.15322 1.00000
  H5 H 0.14188 0.50615 0.15322 1.00000
  H6 H 0.82491 0.82491 0.01756 1.00000
  H7 H 0.17509 0.17509 0.98244 1.00000
  H8 H 0.49385 0.85812 0.84678 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
  Pt4 Pt 0.00000 0.50000 0.50000 1.00000
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